4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole

C14H15Br2NS — CID 79455418

IUPAC4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole
SMILESCc1cccc(C(CBr)(CBr)Cc2cscn2)c1
InChIInChI=1S/C14H15Br2NS/c1-11-3-2-4-12(5-11)14(8-15,9-16)6-13-7-18-10-17-13/h2-5,7,10H,6,8-9H2,1H3
InChIKeyASBUSIISLDJVLF-UHFFFAOYSA-N
MW389.16 g/mol
LogP4.72
Rot. Bonds5

About 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole

4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole (PubChem CID 79455418) has the molecular formula C14H15Br2NS and a molecular weight of 389.16 g/mol. Its IUPAC name is 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole
PubChem CID79455418
Molecular FormulaC14H15Br2NS
Molecular Weight389.16 g/mol
Exact Mass386.93
IUPAC Name4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole
SMILESCc1cccc(C(CBr)(CBr)Cc2cscn2)c1
InChIInChI=1S/C14H15Br2NS/c1-11-3-2-4-12(5-11)14(8-15,9-16)6-13-7-18-10-17-13/h2-5,7,10H,6,8-9H2,1H3
InChIKeyASBUSIISLDJVLF-UHFFFAOYSA-N
XLogP4.72
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.16
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[3-chloro-2-(chloromethyl)-2-(4-methylphenyl)propyl]-1,3-thiazole
CID 79448261
1-[1-bromo-2-(bromomethyl)-4-methylhexan-2-yl]-3-methylbenzene
CID 79455740
N-methyl-2-(3-methylphenyl)-3-(1,3-thiazol-4-yl)propan-1-amine
CID 79416654
1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
CID 79456306
1-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-4-fluoro-2-methylbenzene
CID 114350011
4-[2-(4-bromophenyl)-3-chloro-2-(chloromethyl)propyl]-1,3-thiazole
CID 79453419
4-bromo-2-[3-bromo-2-(bromomethyl)-2-(3-bromophenyl)propyl]thiophene
CID 79455363
3-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458470
1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
CID 79455743
4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]oxane
CID 79456065
3-(3-methylphenyl)-N-(1,3-thiazol-4-ylmethyl)cyclobutan-1-amine
CID 63831294
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole?
The IUPAC name of 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole (CID 79455418) is 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole.
What is the SMILES notation for 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole?
The canonical SMILES for 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole is Cc1cccc(C(CBr)(CBr)Cc2cscn2)c1.
What is the InChIKey of 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole?
The InChIKey is ASBUSIISLDJVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2NS/c1-11-3-2-4-12(5-11)14(8-15,9-16)6-13-7-18-10-17-13/h2-5,7,10H,6,8-9H2,1H3.
What are the key properties of 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole?
4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole has a molecular weight of 389.16 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]-1,3-thiazole is sourced from PubChem (CID 79455418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).